2-amino-6-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 742353
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2nc([nH]c(=O)c2)N)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)c2nc(N)[nH]c(=O)c2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N8O/c1-10-8-15(25-16(19-10)11(2)12(3)22-25)24-6-4-23(5-7-24)13-9-14(26)21-17(18)20-13/h8-9H,4-7H2,1-3H3,(H3,18,20,21,26)
• InChIKey: DDVYEAGZNDZMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-3H-pyrimidin-4-one
• 别名: 2-amino-6-[4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.053518
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7553639
• LogD (pH = 7.4): 0.80305
• Log P: 0.8123855
• 摩尔折射率: 118.8955 cm^3
• 极化性: 36.098232 Å^3
• 极化表面积: 104.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.35
• 极化表面积: 108.44 Å^2
• 可自由旋转的化学键: 2